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- University of ViennaAT22 papers
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4 papers · 1 filter
Machine learning density functionals from the random-phase approximation
Stefan Riemelmoser, Carla Verdi, Merzuk Kaltak +1
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma +3
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of app…
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
Z. Sukurma, M. Schlipf, M. Humer +2
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with re…